2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one

C22H26N2O — CID 10782958

IUPAC2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one
SMILESCC/N=C1\c2ccccc2C(=O)N1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C22H26N2O/c1-6-23-21-18-10-7-8-11-19(18)22(25)24(21)20-16(14(2)3)12-9-13-17(20)15(4)5/h7-15H,6H2,1-5H3/b23-21+
InChIKeyTWFKRODMHXDGLT-XTQSDGFTSA-N
MW334.46 g/mol
LogP5.36
Rot. Bonds4

About 2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one

2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one (PubChem CID 10782958) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one
PubChem CID10782958
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one
SMILESCC/N=C1\c2ccccc2C(=O)N1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C22H26N2O/c1-6-23-21-18-10-7-8-11-19(18)22(25)24(21)20-16(14(2)3)12-9-13-17(20)15(4)5/h7-15H,6H2,1-5H3/b23-21+
InChIKeyTWFKRODMHXDGLT-XTQSDGFTSA-N
XLogP5.36
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one (CID 10782958) is 2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one is CC/N=C1\c2ccccc2C(=O)N1c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one?
The InChIKey is TWFKRODMHXDGLT-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H26N2O/c1-6-23-21-18-10-7-8-11-19(18)22(25)24(21)20-16(14(2)3)12-9-13-17(20)15(4)5/h7-15H,6H2,1-5H3/b23-21+.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one?
2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one has a molecular weight of 334.46 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-3-ethyliminoisoindol-1-one is sourced from PubChem (CID 10782958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).